2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C16H27F3N4O2 — CID 111592507

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCOCC(F)(F)F
InChIInChI=1S/C16H27F3N4O2/c1-5-20-14(21-7-6-8-24-11-16(17,18)19)23-10-13-22-9-12(25-13)15(2,3)4/h9H,5-8,10-11H2,1-4H3,(H2,20,21,23)
InChIKeyNEAHZRKJMOJNRR-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.00
Rot. Bonds8

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111592507) has the molecular formula C16H27F3N4O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111592507
Molecular FormulaC16H27F3N4O2
Molecular Weight364.41 g/mol
Exact Mass364.21
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCOCC(F)(F)F
InChIInChI=1S/C16H27F3N4O2/c1-5-20-14(21-7-6-8-24-11-16(17,18)19)23-10-13-22-9-12(25-13)15(2,3)4/h9H,5-8,10-11H2,1-4H3,(H2,20,21,23)
InChIKeyNEAHZRKJMOJNRR-UHFFFAOYSA-N
XLogP3.00
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111592507) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCOCC(F)(F)F.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is NEAHZRKJMOJNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O2/c1-5-20-14(21-7-6-8-24-11-16(17,18)19)23-10-13-22-9-12(25-13)15(2,3)4/h9H,5-8,10-11H2,1-4H3,(H2,20,21,23).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 364.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111592507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).